1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea

C23H33N3OS — CID 8659923

IUPAC1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3OS/c28-22(24-5-6-26-7-9-27-10-8-26)25-21-3-1-20(2-4-21)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H2,24,25,28)
InChIKeyZIENLZRQTLOCJW-UHFFFAOYSA-N
MW399.60 g/mol
LogP3.77
Rot. Bonds5

About 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 8659923) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID8659923
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3OS/c28-22(24-5-6-26-7-9-27-10-8-26)25-21-3-1-20(2-4-21)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H2,24,25,28)
InChIKeyZIENLZRQTLOCJW-UHFFFAOYSA-N
XLogP3.77
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8659922
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)phenyl]thiourea
CID 8656184
1-[4-(1-adamantyl)phenyl]-3-methylthiourea
CID 2881716
1-[4-(ethylsulfamoyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 17255659
1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
CID 100642371
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603
1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
1-(4-ethoxyphenyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 8618749
1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea
CID 98172439
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8660334
1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 8659923) is 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is ZIENLZRQTLOCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c28-22(24-5-6-26-7-9-27-10-8-26)25-21-3-1-20(2-4-21)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H2,24,25,28).
What are the key properties of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 399.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 8659923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).